(4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one

C23H26N6O3 — CID 163290840

About (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 163290840) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 163290840
• Molecular Formula: C23H26N6O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21
• IUPAC Name: (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc2c(cc1Nc1ncc3c(N)cc(N4C(=O)OC[C@@H]4C)cc3n1)CN(C)CC2
• InChI: InChI=1S/C23H26N6O3/c1-13-12-32-23(30)29(13)16-8-18(24)17-10-25-22(26-19(17)9-16)27-20-6-15-11-28(2)5-4-14(15)7-21(20)31-3/h6-10,13H,4-5,11-12,24H2,1-3H3,(H,25,26,27)/t13-/m0/s1
• InChIKey: UQFZJXRQBNZVAK-ZDUSSCGKSA-N
• XLogP: 3.30
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one (CID 163290840) is (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one is COc1cc2c(cc1Nc1ncc3c(N)cc(N4C(=O)OC[C@@H]4C)cc3n1)CN(C)CC2.

What is the InChIKey of (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is UQFZJXRQBNZVAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-13-12-32-23(30)29(13)16-8-18(24)17-10-25-22(26-19(17)9-16)27-20-6-15-11-28(2)5-4-14(15)7-21(20)31-3/h6-10,13H,4-5,11-12,24H2,1-3H3,(H,25,26,27)/t13-/m0/s1.

What are the key properties of (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one?

(4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 434.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 163290840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).